ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate

C19H22ClN7O2 — CID 170856367

IUPACethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C\c3ccccc3Cl)n2)CC1
InChIInChI=1S/C19H22ClN7O2/c1-2-29-19(28)27-9-7-26(8-10-27)17-13-22-12-16(24-17)18(21)25-23-11-14-5-3-4-6-15(14)20/h3-6,11-13H,2,7-10H2,1H3,(H2,21,25)/b23-11+
InChIKeyKCAIYJAOKLGACO-FOKLQQMPSA-N
MW415.89 g/mol
LogP2.15
Rot. Bonds5

About ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate

ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 170856367) has the molecular formula C19H22ClN7O2 and a molecular weight of 415.89 g/mol. Its IUPAC name is ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID170856367
Molecular FormulaC19H22ClN7O2
Molecular Weight415.89 g/mol
Exact Mass415.15
IUPAC Nameethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C\c3ccccc3Cl)n2)CC1
InChIInChI=1S/C19H22ClN7O2/c1-2-29-19(28)27-9-7-26(8-10-27)17-13-22-12-16(24-17)18(21)25-23-11-14-5-3-4-6-15(14)20/h3-6,11-13H,2,7-10H2,1H3,(H2,21,25)/b23-11+
InChIKeyKCAIYJAOKLGACO-FOKLQQMPSA-N
XLogP2.15
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[6-[(E)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 93476422
ethyl 4-[6-[(E)-N'-[(E)-(4-nitrophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 11604292
ethyl 4-[6-[(2-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352823
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CID 112957041
6-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]pyrazine-2-carboxamide
CID 71976874
ethyl 4-[2-(2-chloroanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897922
ethyl 4-[5-(benzylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109231667
ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
6-[4-(3-chlorobenzoyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 133335007
ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
ethyl 4-[2-(2-chlorophenyl)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 167801942
ethyl 4-[2-phenyl-6-(5-phenyl-3-pyridinyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 3330168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate (CID 170856367) is ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cncc(/C(N)=N\N=C\c3ccccc3Cl)n2)CC1.
What is the InChIKey of ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is KCAIYJAOKLGACO-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H22ClN7O2/c1-2-29-19(28)27-9-7-26(8-10-27)17-13-22-12-16(24-17)18(21)25-23-11-14-5-3-4-6-15(14)20/h3-6,11-13H,2,7-10H2,1H3,(H2,21,25)/b23-11+.
What are the key properties of ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate?
ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 415.89 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(E)-N'-[(E)-(2-chlorophenyl)methylideneamino]carbamimidoyl]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170856367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).